N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 329218
• Molecular Formular: C13H13N5S
• Molecular Mass: 271.34082
• Monoisotopic Mass: 271.08916644
• SMILES: c12nc(cn1CCS2)CNc1nc2[nH]ccc2cc1
• Canonical SMILES: c1cc2c([nH]1)nc(cc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H13N5S/c1-2-11(17-12-9(1)3-4-14-12)15-7-10-8-18-5-6-19-13(18)16-10/h1-4,8H,5-7H2,(H2,14,15,17)
• InChIKey: JCOPEEFIARHZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.99
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 0.95

JChem

• Molar Refractivity: 77.8558 cm^3
• Polarizability: 29.294758 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.505019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4066693
• LogD (pH = 7.4): 2.0614076
• Log P: 2.081441